[(2R,3S,4R,5R)-5-(3-Carbamoylpyridin-1-Ium-1-Yl)-3,4-Dihydroxy-Tetrahydrofuran-2-Yl]Methyl [[(2R,3S,4R,5R)-3,4-Dihydroxy-5-Imidazo[2,1-F]Purin-3-Yl-Tetrahydrofuran-2-Yl]Methoxy-Hydroxy-Phosphoryl] Phosphate

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Properties Simple | Detailed

Formula C23H27N7O14P2
IUPAC Name [(2r,3s,4r,5r)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl [[(2r,3s,4r,5r)-3,4-dihydroxy-5-imidazo[2,1-f]purin-3-yl-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] phosphate
Molecular Mass 687.447 g·mol−1
Heat of Formation -2561.7 ± 16.7 kJ·mol−1
Dipole Moment 16.27 ± 1.08 D
Volume 685.01 Å 3
Surface Area 441.02 Å 2
HOMO Energy -9.03 ± 0.55 eV
LUMO Energy -2.71 ± eV
Point Group Symmetry C1
Synonyms
  • 1,n(6)-etheno-nad
  • [(2r,3s,4r,5r)-5-(3-aminocarbonylpyridin-1-ium-1-yl)-3,4-dihydroxy-oxolan-2-yl]methyl [[(2r,3s,4r,5r)-3,4-dihydroxy-5-imidazo[2,1-f]purin-3-yl-oxolan-2-yl]methoxy-hydroxy-phosphoryl] phosphate
  • [(2r,3s,4r,5r)-5-(3-carbamoyl-1-pyridin-1-iumyl)-3,4-dihydroxy-2-tetrahydrofuranyl]methyl [[(2r,3s,4r,5r)-3,4-dihydroxy-5-(3-imidazo[2,1-f]purinyl)-2-tetrahydrofuranyl]methoxy-hydroxyphosphoryl] phosphate
  • [(2r,3s,4r,5r)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [[(2r,3s,4r,5r)-3,4-dihydroxy-5-imidazo[2,1-f]purin-3-yloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphate
  • epsilon nad
  • nicotinamide 1,n(6)-ethenoadenine dinucleotide
  • pyridinium, 3-(aminocarbonyl)-1-(5-o-(hydroxy(phosphonooxy)phosphinyl)-beta-d-ribofuranosyl)-, hydroxide, inner salt, 5'-5'-ester with 3-beta-d-ribofuranosyl-3h-imidazo(2,1-i)purine
CAS Number(s)
  • 38806-38-1
InChIKey JCDBQDNBEQHDHK-BSLNIGMPSA-N
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